CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194456 (2537069)

Formula C₁₆H₁₆N₄O₅S

MW 376.39

InChIKey YZSPGSALMOXFKB-HVXXBKQBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.2

logP 3.3149

PSA 126.94

MR 93.1354

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.40454

PM7_Total_Energy_ev -4576.39802

PM7_Electronic_Energy_ev -31986.9962

PM7_Dipole_Debye 5.99204

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.079

PM7_LUMO_Energy_ev -0.995

PM7_COSMO_Area_square_ang 376.22

PM7_COSMO_Volue_cubic_ang 407.59

PM7_Electron_Affinity_ev 0.995

PM7_Ionization_Energy_ev 9.079

PM7_Energy_Gap_ev 8.084

PM7_Global_Hardness_ev 4.042

PM7_Global_Softness_ev 0.24740227610094012

PM7_Chemical_Potential_ev -5.037

PM7_Electronigativity_ev 5.037

PM7_Back_Donation_Energy_ev -1.0105

PM7_Electrophilicity_ev 3.1384672191984166

OPENEYE_Name [4-[1-(3,5-dimethoxyphenyl)triazol-4-yl]phenyl] sulfamate

SMILES c1cc(ccc1c2cn(nn2)c3cc(cc(c3)OC)OC)OS(=O)(=O)N

Canonical_SMILES COc1cc(cc(c1)OC)n1nnc(c1)c1ccc(cc1)OS(=O)(=O)N

InChI 1/C16H16N4O5S/c1-23-14-7-12(8-15(9-14)24-2)20-10-16(18-19-20)11-3-5-13(6-4-11)25-26(17,21)22/h3-10H,1-2H3,(H2,17,21,22)/f/h17H2

InChI_3D 1S/C16H16N4O5S/c1-23-14-7-12(8-15(9-14)24-2)20-10-16(18-19-20)11-3-5-13(6-4-11)25-26(17,21)22/h3-10H,1-2H3,(H2,17,21,22)

AuxInfo 1/1/N:15,16,1,2,3,4,5,6,7,8,9,10,11,12,13,14,20,17,18,19,21,22,23,24,25,26/E:(1,2)(3,4)(5,6)(7,8)(14,15)(21,22)(23,24)/F:m/E:m/CRV:26.6/rA:42nCCCCCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;s1d2;d5s6;s3d4;s5d7;d6s7;d8s9;;;s14;d17;s8s10s18;;;;s12s15;s13s16;s11;s20d21d22s25;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s20;s20;/rC:.1259,-2.673,0;-1.2765,-1.6513,0;-.4661,-3.4854,0;-1.8684,-2.4638,0;-.0603,2.0907,0;1.6748,2.096,0;.8028,3.596,0;;-.2823,-1.76,0;.8058,1.5908,0;-1.4662,-3.3849,0;-.0662,3.0908,0;1.6777,3.1011,0;.3065,-.9518,0;-.9389,4.5869,0;3.4098,3.1063,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-1.6856,-6.6275,0;-3.0052,-6.119,0;-1.177,-5.3079,0;-.9344,3.5869,0;2.5423,3.6037,0;-2.4966,-4.7994,0;-2.0911,-5.7134,0;.6231,-2.7252,0;-1.4786,-1.194,0;-.2619,-3.9419,0;-2.3654,-2.4094,0;-.4926,1.8395,0;2.1078,1.846,0;.7999,4.0959,0;-.4756,.1543,0;-.4389,4.5891,0;-1.4389,4.5847,0;-.9411,5.0869,0;3.1611,2.6725,0;3.6585,3.54,0;3.8435,2.8576,0;-1.1884,-6.6804,0;-1.98,-7.0316,0;

Duplicates CHEMBL5194456

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194456.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194456.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194456.sdf

Formula	C₁₆H₁₆N₄O₅S
MW	376.39
InChIKey	YZSPGSALMOXFKB-HVXXBKQBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.2
logP	3.3149
PSA	126.94
MR	93.1354
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.40454
PM7_Total_Energy_ev	-4576.39802
PM7_Electronic_Energy_ev	-31986.9962
PM7_Dipole_Debye	5.99204
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.079
PM7_LUMO_Energy_ev	-0.995
PM7_COSMO_Area_square_ang	376.22
PM7_COSMO_Volue_cubic_ang	407.59
PM7_Electron_Affinity_ev	0.995
PM7_Ionization_Energy_ev	9.079
PM7_Energy_Gap_ev	8.084
PM7_Global_Hardness_ev	4.042
PM7_Global_Softness_ev	0.24740227610094012
PM7_Chemical_Potential_ev	-5.037
PM7_Electronigativity_ev	5.037
PM7_Back_Donation_Energy_ev	-1.0105
PM7_Electrophilicity_ev	3.1384672191984166
OPENEYE_Name	[4-[1-(3,5-dimethoxyphenyl)triazol-4-yl]phenyl] sulfamate
SMILES	c1cc(ccc1c2cn(nn2)c3cc(cc(c3)OC)OC)OS(=O)(=O)N
Canonical_SMILES	COc1cc(cc(c1)OC)n1nnc(c1)c1ccc(cc1)OS(=O)(=O)N
InChI	1/C16H16N4O5S/c1-23-14-7-12(8-15(9-14)24-2)20-10-16(18-19-20)11-3-5-13(6-4-11)25-26(17,21)22/h3-10H,1-2H3,(H2,17,21,22)/f/h17H2
InChI_3D	1S/C16H16N4O5S/c1-23-14-7-12(8-15(9-14)24-2)20-10-16(18-19-20)11-3-5-13(6-4-11)25-26(17,21)22/h3-10H,1-2H3,(H2,17,21,22)
AuxInfo	1/1/N:15,16,1,2,3,4,5,6,7,8,9,10,11,12,13,14,20,17,18,19,21,22,23,24,25,26/E:(1,2)(3,4)(5,6)(7,8)(14,15)(21,22)(23,24)/F:m/E:m/CRV:26.6/rA:42nCCCCCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;s1d2;d5s6;s3d4;s5d7;d6s7;d8s9;;;s14;d17;s8s10s18;;;;s12s15;s13s16;s11;s20d21d22s25;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s20;s20;/rC:.1259,-2.673,0;-1.2765,-1.6513,0;-.4661,-3.4854,0;-1.8684,-2.4638,0;-.0603,2.0907,0;1.6748,2.096,0;.8028,3.596,0;;-.2823,-1.76,0;.8058,1.5908,0;-1.4662,-3.3849,0;-.0662,3.0908,0;1.6777,3.1011,0;.3065,-.9518,0;-.9389,4.5869,0;3.4098,3.1063,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-1.6856,-6.6275,0;-3.0052,-6.119,0;-1.177,-5.3079,0;-.9344,3.5869,0;2.5423,3.6037,0;-2.4966,-4.7994,0;-2.0911,-5.7134,0;.6231,-2.7252,0;-1.4786,-1.194,0;-.2619,-3.9419,0;-2.3654,-2.4094,0;-.4926,1.8395,0;2.1078,1.846,0;.7999,4.0959,0;-.4756,.1543,0;-.4389,4.5891,0;-1.4389,4.5847,0;-.9411,5.0869,0;3.1611,2.6725,0;3.6585,3.54,0;3.8435,2.8576,0;-1.1884,-6.6804,0;-1.98,-7.0316,0;
Duplicates	CHEMBL5194456
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194456.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194456.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194456.sdf